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The pressure-induced disproportionation reaction phase transition, mechanical, and dynamical properties of LaH 2 with fluorite structure under high pressure are investigated by performing first-principles calculations using the projector augmented wave (PAW) method. The phase transition of 2LaH 2 → LaH + LaH 3 obtained from the usual condition of equal enthalpies occurs at...
We have performed a first-principles study of structural, vibrational and dielectric properties of CdGeAs 2 . The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Calculations of the zone-center optical-mode frequencies (including longitudinal-optical/transverse-optical splitting), Born effective...
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